CompChem-Database: details for selected entry

CHEMBL5185305_t0 (2527078)

FormulaC47H78N2O6
MW767.14
InChIKeyIQLOTTHPLGZNJC-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms55
Number_Rings2
Number_Bonds135
Rotat_Bonds35
Unbranched_Chain17
Chiral_Centers0
ONatoms8
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP15.13
logP14.622
PSA114.29
MR237.154
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-298.64617
PM7_Total_Energy_ev-8970.97993
PM7_Electronic_Energy_ev-116230.26743
PM7_Dipole_Debye9.84689
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.695
PM7_LUMO_Energy_ev-0.639
PM7_COSMO_Area_square_ang809.59
PM7_COSMO_Volue_cubic_ang1129.78
PM7_Electron_Affinity_ev0.639
PM7_Ionization_Energy_ev8.695
PM7_Energy_Gap_ev8.056
PM7_Global_Hardness_ev4.028
PM7_Global_Softness_ev0.24826216484607747
PM7_Chemical_Potential_ev-4.667
PM7_Electronigativity_ev4.667
PM7_Back_Donation_Energy_ev-1.007
PM7_Electrophilicity_ev2.7036853277060575
OPENEYE_Namedihexadecyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESc1ccc(c(c1)C2C(=C(NC(=C2C(=O)OCCCCCCCCCCCCCCCC)C)C)C(=O)OCCCCCCCCCCCCCCCC)[N+](=O)[O-]
Canonical_SMILESCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N](=O)O)C(=O)OCCCCCCCCCCCCCCCC)C
InChI1/C47H78N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-54-46(50)43-39(3)48-40(4)44(45(43)41-35-31-32-36-42(41)49(52)53)47(51)55-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-32,35-36,45,48H,5-30,33-34,37-38H2,1-4H3
InChI_3D1S/C47H79N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-54-46(50)43-39(3)48-40(4)44(45(43)41-35-31-32-36-42(41)49(52)53)47(51)55-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-32,35-36,45,48H,5-30,33-34,37-38H2,1-4H3,(H,52,53)
AuxInfo1/0/N:16,17,14,15,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,1,2,44,45,3,4,46,47,9,10,5,6,7,8,13,11,12,48,49,51,52,50,53,54,55/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(33,34)(37,38)(39,40)(43,44)(46,47)(50,51)(52,53)(54,55)/CRV:49.5/rA:133nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s9s10;s6;s49;d11;d12;d49;s11s46;s12s47;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;-16.4443,-7.5251,0;16.4443,-7.5251,0;-15.579,-7.0239,0;15.579,-7.0238,0;-14.7137,-6.5226,0;14.7137,-6.5226,0;-13.8484,-6.0214,0;13.8484,-6.0213,0;-12.9831,-5.5201,0;12.9831,-5.5201,0;-12.1178,-5.0188,0;12.1178,-5.0188,0;-11.2525,-4.5176,0;11.2525,-4.5176,0;-10.3872,-4.0163,0;10.3872,-4.0163,0;-9.5219,-3.5151,0;9.5219,-3.5151,0;-8.6566,-3.0138,0;8.6566,-3.0138,0;-7.7913,-2.5126,0;7.7913,-2.5125,0;-6.926,-2.0113,0;6.926,-2.0113,0;-6.0607,-1.51,0;6.0607,-1.51,0;-5.1954,-1.0088,0;5.1954,-1.0088,0;-4.3301,-.5075,0;4.3301,-.5075,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-.2084,-2.4604,0;-.5485,-3.4008,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-.8527,-1.6957,0;-2.5995,.495,0;2.5995,.495,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-16.1937,-7.9578,0;-16.695,-7.0925,0;-16.877,-7.7758,0;16.695,-7.0925,0;16.1937,-7.9578,0;16.877,-7.7757,0;-15.8297,-6.5912,0;-15.3284,-7.4565,0;15.3284,-7.4565,0;15.8297,-6.5912,0;-14.9644,-6.09,0;-14.4631,-6.9553,0;14.4631,-6.9552,0;14.9644,-6.0899,0;-14.0991,-5.5887,0;-13.5978,-6.454,0;13.5978,-6.454,0;14.0991,-5.5887,0;-13.2338,-5.0874,0;-12.7325,-5.9527,0;12.7325,-5.9527,0;13.2338,-5.0874,0;-12.3685,-4.5862,0;-11.8672,-5.4515,0;11.8672,-5.4515,0;12.3685,-4.5862,0;-11.5032,-4.0849,0;-11.0019,-4.9502,0;11.0019,-4.9502,0;11.5032,-4.0849,0;-10.6379,-3.5837,0;-10.1366,-4.449,0;10.1366,-4.449,0;10.6379,-3.5837,0;-9.7726,-3.0824,0;-9.2713,-3.9477,0;9.2713,-3.9477,0;9.7726,-3.0824,0;-8.9073,-2.5812,0;-8.406,-3.4465,0;8.406,-3.4465,0;8.9073,-2.5812,0;-8.042,-2.0799,0;-7.5407,-2.9452,0;7.5407,-2.9452,0;8.042,-2.0799,0;-7.1767,-1.5786,0;-6.6754,-2.4439,0;6.6754,-2.4439,0;7.1767,-1.5786,0;-6.3114,-1.0774,0;-5.8101,-1.9427,0;5.8101,-1.9427,0;6.3114,-1.0774,0;-5.4461,-.5761,0;-4.9448,-1.4414,0;4.9448,-1.4414,0;5.4461,-.5761,0;-4.5808,-.0749,0;-4.0795,-.9402,0;4.0795,-.9402,0;4.5808,-.0749,0;-3.7155,.4264,0;-3.2142,-.4389,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;
DuplicatesCHEMBL5185305_t0;CHEMBL5185305_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185305_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185305_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185305_t0.sdf